MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02130024

Type: Neutral
Formula: C₁₃H₉Cl₂N₅

SMILES:

Clc1cc(Nc2nc(ncn2)-n2cccc2)cc(Cl)c1

InChI:

InChI=1/C13H9Cl2N5/c14-9-5-10(15)7-11(6-9)18-12-16-8-17-13(19-12)20-3-1-2-4-20/h1-8H,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7325 kcal/mol

Physical Properties
Molecular Weight: 306.156 g/mol	logS: -4.90367	SlogP: 3.7127	Reactive groups: 0

Topological Properties
Globularity: 0.0167033	Sterimol/B1: 2.87047	Sterimol/B2: 2.93347	Sterimol/B3: 3.30049
Sterimol/B4: 5.91685	Sterimol/L: 16.2117

Surface and Volume Properties
Accessible surface: 515.35	Positive charged surface: 231.908	Negative charged surface: 283.441	Volume: 257.25
Hydrophobic surface: 383.944	Hydrophilic surface: 131.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.